N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide

C15H14N4O4 — CID 56786406

IUPACN-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide
SMILESCc1c(NCCNC(=O)c2ccco2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4/c1-10-12(7-11(9-16)8-13(10)19(21)22)17-4-5-18-15(20)14-3-2-6-23-14/h2-3,6-8,17H,4-5H2,1H3,(H,18,20)
InChIKeyKMQKCNNMTISAIF-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.21
Rot. Bonds6

About N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide

N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide (PubChem CID 56786406) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide
PubChem CID56786406
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC NameN-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide
SMILESCc1c(NCCNC(=O)c2ccco2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4/c1-10-12(7-11(9-16)8-13(10)19(21)22)17-4-5-18-15(20)14-3-2-6-23-14/h2-3,6-8,17H,4-5H2,1H3,(H,18,20)
InChIKeyKMQKCNNMTISAIF-UHFFFAOYSA-N
XLogP2.21
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 9278883
N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]furan-2-carboxamide
CID 3513318
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
CID 47044501
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 38273653
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
2-(5-cyano-2-nitroanilino)-N-(furan-2-ylmethyl)propanamide
CID 122143368
3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile
CID 55754136
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
N-pent-4-ynylfuran-2-carboxamide
CID 103708847

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide (CID 56786406) is N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide is Cc1c(NCCNC(=O)c2ccco2)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide?
The InChIKey is KMQKCNNMTISAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-10-12(7-11(9-16)8-13(10)19(21)22)17-4-5-18-15(20)14-3-2-6-23-14/h2-3,6-8,17H,4-5H2,1H3,(H,18,20).
What are the key properties of N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide?
N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide has a molecular weight of 314.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-cyano-2-methyl-3-nitroanilino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 56786406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).