carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate

C18H12Cl2N6O4 — CID 175227043

IUPACcarbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate
SMILESCn1cc2cc(Oc3c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc3Cl)ccc2n1
InChIInChI=1S/C18H12Cl2N6O4/c1-26-8-9-4-11(2-3-14(9)25-26)29-16-12(19)5-10(6-13(16)20)23-24-15(7-21)17(27)30-18(22)28/h2-6,8,23H,1H3,(H2,22,28)
InChIKeyPKJSMDYYQDWENA-UHFFFAOYSA-N
MW447.24 g/mol
LogP3.59
Rot. Bonds5

About carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate

carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate (PubChem CID 175227043) has the molecular formula C18H12Cl2N6O4 and a molecular weight of 447.24 g/mol. Its IUPAC name is carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate
PubChem CID175227043
Molecular FormulaC18H12Cl2N6O4
Molecular Weight447.24 g/mol
Exact Mass446.03
IUPAC Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate
SMILESCn1cc2cc(Oc3c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc3Cl)ccc2n1
InChIInChI=1S/C18H12Cl2N6O4/c1-26-8-9-4-11(2-3-14(9)25-26)29-16-12(19)5-10(6-13(16)20)23-24-15(7-21)17(27)30-18(22)28/h2-6,8,23H,1H3,(H2,22,28)
InChIKeyPKJSMDYYQDWENA-UHFFFAOYSA-N
XLogP3.59
TPSA144.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate
CID 175460489
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate
CID 175217222
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate
CID 175460502
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644483
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
(1Z)-2-amino-N-[(6-chloro-2-methylindazol-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172976488
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
ethyl N-[2-[[4-(3-bromo-4-nitrophenoxy)-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 155637494
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)quinolin-6-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155637473
ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate
CID 167709490
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate?
The IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate (CID 175227043) is carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate.
What is the SMILES notation for carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate?
The canonical SMILES for carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate is Cn1cc2cc(Oc3c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc3Cl)ccc2n1.
What is the InChIKey of carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate?
The InChIKey is PKJSMDYYQDWENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N6O4/c1-26-8-9-4-11(2-3-14(9)25-26)29-16-12(19)5-10(6-13(16)20)23-24-15(7-21)17(27)30-18(22)28/h2-6,8,23H,1H3,(H2,22,28).
What are the key properties of carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate?
carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate has a molecular weight of 447.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate is sourced from PubChem (CID 175227043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).