N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide

C11H14N4O4 — CID 62681035

IUPACN-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NC(C)C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-6(10(12)16)14-11(17)7-3-4-9(15(18)19)8(5-7)13-2/h3-6,13H,1-2H3,(H2,12,16)(H,14,17)
InChIKeyBPKYQDRWNUQQPO-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.24
Rot. Bonds5

About N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide

N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide (PubChem CID 62681035) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
PubChem CID62681035
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NC(C)C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4/c1-6(10(12)16)14-11(17)7-3-4-9(15(18)19)8(5-7)13-2/h3-6,13H,1-2H3,(H2,12,16)(H,14,17)
InChIKeyBPKYQDRWNUQQPO-UHFFFAOYSA-N
XLogP0.24
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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

4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
N-[4-(dimethylamino)butan-2-yl]-3-(methylamino)-4-nitrobenzamide
CID 62681770
3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide
CID 64642302
N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide
CID 62169726
N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide
CID 62680324
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide
CID 55102981
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62682287
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
CID 106241069
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide (CID 62681035) is N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide is CNc1cc(C(=O)NC(C)C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide?
The InChIKey is BPKYQDRWNUQQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-6(10(12)16)14-11(17)7-3-4-9(15(18)19)8(5-7)13-2/h3-6,13H,1-2H3,(H2,12,16)(H,14,17).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide?
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide has a molecular weight of 266.26 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide is sourced from PubChem (CID 62681035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).