6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid

C17H20N4O6 — CID 108852568

IUPAC6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\NCCCCCC(=O)O
InChIInChI=1S/C17H20N4O6/c1-27-15-9-13(21(25)26)6-7-14(15)20-17(24)12(10-18)11-19-8-4-2-3-5-16(22)23/h6-7,9,11,19H,2-5,8H2,1H3,(H,20,24)(H,22,23)/b12-11-
InChIKeyNAJACGBQLABPGI-QXMHVHEDSA-N
MW376.37 g/mol
LogP2.18
Rot. Bonds11

About 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid (PubChem CID 108852568) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid
PubChem CID108852568
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Name6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\NCCCCCC(=O)O
InChIInChI=1S/C17H20N4O6/c1-27-15-9-13(21(25)26)6-7-14(15)20-17(24)12(10-18)11-19-8-4-2-3-5-16(22)23/h6-7,9,11,19H,2-5,8H2,1H3,(H,20,24)(H,22,23)/b12-11-
InChIKeyNAJACGBQLABPGI-QXMHVHEDSA-N
XLogP2.18
TPSA154.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(Z)-2-cyano-3-(3-hydroxypropylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852668
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852626
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852663
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852710
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852625

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid (CID 108852568) is 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\NCCCCCC(=O)O.
What is the InChIKey of 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid?
The InChIKey is NAJACGBQLABPGI-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-27-15-9-13(21(25)26)6-7-14(15)20-17(24)12(10-18)11-19-8-4-2-3-5-16(22)23/h6-7,9,11,19H,2-5,8H2,1H3,(H,20,24)(H,22,23)/b12-11-.
What are the key properties of 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid has a molecular weight of 376.37 g/mol, XLogP of 2.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]hexanoic acid is sourced from PubChem (CID 108852568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).