(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide

C13H12Cl2N4O3 — CID 108854083

IUPAC(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)NCCCCl
InChIInChI=1S/C13H12Cl2N4O3/c14-4-1-5-17-13(20)9(7-16)8-18-12-6-10(19(21)22)2-3-11(12)15/h2-3,6,8,18H,1,4-5H2,(H,17,20)/b9-8-
InChIKeyVNQOFQIINGPZKH-HJWRWDBZSA-N
MW343.17 g/mol
LogP2.81
Rot. Bonds7

About (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide

(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide (PubChem CID 108854083) has the molecular formula C13H12Cl2N4O3 and a molecular weight of 343.17 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
PubChem CID108854083
Molecular FormulaC13H12Cl2N4O3
Molecular Weight343.17 g/mol
Exact Mass342.03
IUPAC Name(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)NCCCCl
InChIInChI=1S/C13H12Cl2N4O3/c14-4-1-5-17-13(20)9(7-16)8-18-12-6-10(19(21)22)2-3-11(12)15/h2-3,6,8,18H,1,4-5H2,(H,17,20)/b9-8-
InChIKeyVNQOFQIINGPZKH-HJWRWDBZSA-N
XLogP2.81
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
CID 108820252
(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839601
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863351
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840717
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108854010
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846633
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide (CID 108854083) is (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)NCCCCl.
What is the InChIKey of (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The InChIKey is VNQOFQIINGPZKH-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H12Cl2N4O3/c14-4-1-5-17-13(20)9(7-16)8-18-12-6-10(19(21)22)2-3-11(12)15/h2-3,6,8,18H,1,4-5H2,(H,17,20)/b9-8-.
What are the key properties of (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide has a molecular weight of 343.17 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).