(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

C16H9Cl2N5O5 — CID 108853706

IUPAC(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H9Cl2N5O5/c17-12-4-2-11(22(25)26)6-14(12)21-16(24)9(7-19)8-20-10-1-3-13(18)15(5-10)23(27)28/h1-6,8,20H,(H,21,24)/b9-8-
InChIKeyOYRGMIVNPWNGHY-HJWRWDBZSA-N
MW422.18 g/mol
LogP4.27
Rot. Bonds6

About (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 108853706) has the molecular formula C16H9Cl2N5O5 and a molecular weight of 422.18 g/mol. Its IUPAC name is (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID108853706
Molecular FormulaC16H9Cl2N5O5
Molecular Weight422.18 g/mol
Exact Mass421.00
IUPAC Name(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H9Cl2N5O5/c17-12-4-2-11(22(25)26)6-14(12)21-16(24)9(7-19)8-20-10-1-3-13(18)15(5-10)23(27)28/h1-6,8,20H,(H,21,24)/b9-8-
InChIKeyOYRGMIVNPWNGHY-HJWRWDBZSA-N
XLogP4.27
TPSA151.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108853678
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108853923
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844018
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(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)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (CID 108853706) is (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is OYRGMIVNPWNGHY-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H9Cl2N5O5/c17-12-4-2-11(22(25)26)6-14(12)21-16(24)9(7-19)8-20-10-1-3-13(18)15(5-10)23(27)28/h1-6,8,20H,(H,21,24)/b9-8-.
What are the key properties of (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 422.18 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108853706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).