methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate

C9H12ClN5O2 — CID 129384856

IUPACmethyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate
SMILESCOC(=O)N/N=C\C(C#N)=C(/Cl)N=CN(C)C
InChIInChI=1S/C9H12ClN5O2/c1-15(2)6-12-8(10)7(4-11)5-13-14-9(16)17-3/h5-6H,1-3H3,(H,14,16)/b8-7+,12-6?,13-5-
InChIKeyCQNJSSNEQXZRQP-BQURNLJJSA-N
MW257.68 g/mol
LogP0.89
Rot. Bonds4

About methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate

methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate (PubChem CID 129384856) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate
PubChem CID129384856
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Namemethyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate
SMILESCOC(=O)N/N=C\C(C#N)=C(/Cl)N=CN(C)C
InChIInChI=1S/C9H12ClN5O2/c1-15(2)6-12-8(10)7(4-11)5-13-14-9(16)17-3/h5-6H,1-3H3,(H,14,16)/b8-7+,12-6?,13-5-
InChIKeyCQNJSSNEQXZRQP-BQURNLJJSA-N
XLogP0.89
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enoate
CID 86674845
ethyl N-(dimethylaminomethylideneamino)carbamate
CID 54558834
methyl N-[(4-cyanophenyl)methylideneamino]carbamate
CID 833047
2,2,2-trichloro-N-(dimethylaminomethylidene)acetamide
CID 13186864
N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
CID 134893777
N'-[(Z)-2-[(4-chloroanilino)methylideneamino]-1,2-dicyanoethenyl]-N,N-dimethylmethanimidamide
CID 10756669
methyl (Z)-2-cyano-3-(dimethylaminomethylideneamino)-3-pyrimidin-2-ylprop-2-enoate
CID 95931714
methyl N-[(E)-2-aminoethylideneamino]carbamate
CID 58684381
(E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide
CID 7039959
N'-[(Z)-1,2-dicyano-2-(hydrazinylmethylideneamino)ethenyl]-N,N-dimethylmethanimidamide
CID 10703419
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate?
The IUPAC name of methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate (CID 129384856) is methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate.
What is the SMILES notation for methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate?
The canonical SMILES for methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate is COC(=O)N/N=C\C(C#N)=C(/Cl)N=CN(C)C.
What is the InChIKey of methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate?
The InChIKey is CQNJSSNEQXZRQP-BQURNLJJSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c1-15(2)6-12-8(10)7(4-11)5-13-14-9(16)17-3/h5-6H,1-3H3,(H,14,16)/b8-7+,12-6?,13-5-.
What are the key properties of methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate?
methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate has a molecular weight of 257.68 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate is sourced from PubChem (CID 129384856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).