methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

C16H16ClN5O5 — CID 108852480

IUPACmethyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H16ClN5O5/c1-27-16(24)21-6-4-20(5-7-21)10-11(9-18)15(23)19-12-2-3-13(17)14(8-12)22(25)26/h2-3,8,10H,4-7H2,1H3,(H,19,23)/b11-10-
InChIKeyZSMKANFYPGMWDD-KHPPLWFESA-N
MW393.79 g/mol
LogP1.98
Rot. Bonds4

About methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108852480) has the molecular formula C16H16ClN5O5 and a molecular weight of 393.79 g/mol. Its IUPAC name is methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108852480
Molecular FormulaC16H16ClN5O5
Molecular Weight393.79 g/mol
Exact Mass393.08
IUPAC Namemethyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H16ClN5O5/c1-27-16(24)21-6-4-20(5-7-21)10-11(9-18)15(23)19-12-2-3-13(17)14(8-12)22(25)26/h2-3,8,10H,4-7H2,1H3,(H,19,23)/b11-10-
InChIKeyZSMKANFYPGMWDD-KHPPLWFESA-N
XLogP1.98
TPSA128.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 51.98
H-Bond Donors ≤ 51
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'}

Analyze methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108827598
methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825361
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402
ethyl 4-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108859140
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
CID 108852267
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825682
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
CID 108852342
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108852480) is methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is COC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is ZSMKANFYPGMWDD-KHPPLWFESA-N. The full InChI is InChI=1S/C16H16ClN5O5/c1-27-16(24)21-6-4-20(5-7-21)10-11(9-18)15(23)19-12-2-3-13(17)14(8-12)22(25)26/h2-3,8,10H,4-7H2,1H3,(H,19,23)/b11-10-.
What are the key properties of methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 393.79 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108852480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).