1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide

C12H13N3O4 — CID 43083187

IUPAC1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c13-12(17)10-2-1-5-14(10)9-4-3-8(7-16)6-11(9)15(18)19/h3-4,6-7,10H,1-2,5H2,(H2,13,17)
InChIKeyHCOMYVCWAHCRDY-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.86
Rot. Bonds4

About 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide

1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 43083187) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID43083187
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c13-12(17)10-2-1-5-14(10)9-4-3-8(7-16)6-11(9)15(18)19/h3-4,6-7,10H,1-2,5H2,(H2,13,17)
InChIKeyHCOMYVCWAHCRDY-UHFFFAOYSA-N
XLogP0.86
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide
CID 83096234
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde
CID 102726982
(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide
CID 9113288
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
1-(3-fluoro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 62663626
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032255
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700

Frequently Asked Questions

What is the IUPAC name of 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide (CID 43083187) is 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide is NC(=O)C1CCCN1c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is HCOMYVCWAHCRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-12(17)10-2-1-5-14(10)9-4-3-8(7-16)6-11(9)15(18)19/h3-4,6-7,10H,1-2,5H2,(H2,13,17).
What are the key properties of 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide?
1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 263.25 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 43083187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).