4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide

C12H16N4O3 — CID 107425889

IUPAC4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide
SMILESCC1(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CCNC1
InChIInChI=1S/C12H16N4O3/c1-12(4-5-14-7-12)15-9-3-2-8(11(13)17)6-10(9)16(18)19/h2-3,6,14-15H,4-5,7H2,1H3,(H2,13,17)
InChIKeyZXASQCXNJFMKRX-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.86
Rot. Bonds4

About 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide

4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide (PubChem CID 107425889) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide
PubChem CID107425889
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide
SMILESCC1(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CCNC1
InChIInChI=1S/C12H16N4O3/c1-12(4-5-14-7-12)15-9-3-2-8(11(13)17)6-10(9)16(18)19/h2-3,6,14-15H,4-5,7H2,1H3,(H2,13,17)
InChIKeyZXASQCXNJFMKRX-UHFFFAOYSA-N
XLogP0.86
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 107425287
N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696945
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
CID 113485552
3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
CID 107425897
6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 107425269
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339
4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide (CID 107425889) is 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide is CC1(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CCNC1.
What is the InChIKey of 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide?
The InChIKey is ZXASQCXNJFMKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(4-5-14-7-12)15-9-3-2-8(11(13)17)6-10(9)16(18)19/h2-3,6,14-15H,4-5,7H2,1H3,(H2,13,17).
What are the key properties of 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide?
4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide has a molecular weight of 264.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide is sourced from PubChem (CID 107425889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).