(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide

C12H11ClN4O3 — CID 108854356

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)NCCCl
InChIInChI=1S/C12H11ClN4O3/c13-5-6-15-12(18)9(7-14)8-16-10-3-1-2-4-11(10)17(19)20/h1-4,8,16H,5-6H2,(H,15,18)/b9-8-
InChIKeyJZLPNMQORTVLQJ-HJWRWDBZSA-N
MW294.70 g/mol
LogP1.77
Rot. Bonds6

About (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide (PubChem CID 108854356) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
PubChem CID108854356
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)NCCCl
InChIInChI=1S/C12H11ClN4O3/c13-5-6-15-12(18)9(7-14)8-16-10-3-1-2-4-11(10)17(19)20/h1-4,8,16H,5-6H2,(H,15,18)/b9-8-
InChIKeyJZLPNMQORTVLQJ-HJWRWDBZSA-N
XLogP1.77
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845787
(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863621
(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108854010
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108854450
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide
CID 5375664
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845414
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide
CID 108844295

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide (CID 108854356) is (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide is N#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)NCCCl.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
The InChIKey is JZLPNMQORTVLQJ-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-5-6-15-12(18)9(7-14)8-16-10-3-1-2-4-11(10)17(19)20/h1-4,8,16H,5-6H2,(H,15,18)/b9-8-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide has a molecular weight of 294.70 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108854356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).