methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate

C15H17N3O5 — CID 133362138

IUPACmethyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC2CC=CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c1-23-14(19)9-16-15(20)10-6-7-12(13(8-10)18(21)22)17-11-4-2-3-5-11/h2-3,6-8,11,17H,4-5,9H2,1H3,(H,16,20)
InChIKeyZQLGKOHUUHSCFO-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.63
Rot. Bonds6

About methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate

methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate (PubChem CID 133362138) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
PubChem CID133362138
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namemethyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC2CC=CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c1-23-14(19)9-16-15(20)10-6-7-12(13(8-10)18(21)22)17-11-4-2-3-5-11/h2-3,6-8,11,17H,4-5,9H2,1H3,(H,16,20)
InChIKeyZQLGKOHUUHSCFO-UHFFFAOYSA-N
XLogP1.63
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid
CID 120964597
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
4-(cyclohex-3-en-1-ylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991077
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26713720
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
4-[(2-aminocyclopropyl)amino]-N-ethyl-3-nitrobenzamide
CID 82990452

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate (CID 133362138) is methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC2CC=CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate?
The InChIKey is ZQLGKOHUUHSCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-23-14(19)9-16-15(20)10-6-7-12(13(8-10)18(21)22)17-11-4-2-3-5-11/h2-3,6-8,11,17H,4-5,9H2,1H3,(H,16,20).
What are the key properties of methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate?
methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate has a molecular weight of 319.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate is sourced from PubChem (CID 133362138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).