N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide

C11H14N4O4 — CID 55102981

IUPACN-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NCCC(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-13-8-6-7(2-3-9(8)15(18)19)11(17)14-5-4-10(12)16/h2-3,6,13H,4-5H2,1H3,(H2,12,16)(H,14,17)
InChIKeyCFNWCDQICMCGCG-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.24
Rot. Bonds6

About N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide

N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide (PubChem CID 55102981) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide
PubChem CID55102981
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC NameN-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NCCC(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-13-8-6-7(2-3-9(8)15(18)19)11(17)14-5-4-10(12)16/h2-3,6,13H,4-5H2,1H3,(H2,12,16)(H,14,17)
InChIKeyCFNWCDQICMCGCG-UHFFFAOYSA-N
XLogP0.24
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.24
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

N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
CID 106241069
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide
CID 62682681
3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104765549
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
N-(cyclobutylmethyl)-3-(methylamino)-4-nitrobenzamide
CID 62682663
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
3-(methylamino)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62680335
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522
3-(methylamino)-N-[(5-methylfuran-2-yl)methyl]-4-nitrobenzamide
CID 62682694
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide (CID 55102981) is N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide is CNc1cc(C(=O)NCCC(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide?
The InChIKey is CFNWCDQICMCGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-13-8-6-7(2-3-9(8)15(18)19)11(17)14-5-4-10(12)16/h2-3,6,13H,4-5H2,1H3,(H2,12,16)(H,14,17).
What are the key properties of N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide?
N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide has a molecular weight of 266.26 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide is sourced from PubChem (CID 55102981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).