N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride

C12H17ClN4O4 — CID 119382495

IUPACN-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCN.Cl
InChIInChI=1S/C12H16N4O4.ClH/c1-8(11(17)14-6-5-13)15-12(18)9-3-2-4-10(7-9)16(19)20;/h2-4,7-8H,5-6,13H2,1H3,(H,14,17)(H,15,18);1H
InChIKeyUQTZSSBGKMXLII-UHFFFAOYSA-N
MW316.75 g/mol
LogP0.21
Rot. Bonds6

About N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride

N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride (PubChem CID 119382495) has the molecular formula C12H17ClN4O4 and a molecular weight of 316.75 g/mol. Its IUPAC name is N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
PubChem CID119382495
Molecular FormulaC12H17ClN4O4
Molecular Weight316.75 g/mol
Exact Mass316.09
IUPAC NameN-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCN.Cl
InChIInChI=1S/C12H16N4O4.ClH/c1-8(11(17)14-6-5-13)15-12(18)9-3-2-4-10(7-9)16(19)20;/h2-4,7-8H,5-6,13H2,1H3,(H,14,17)(H,15,18);1H
InChIKeyUQTZSSBGKMXLII-UHFFFAOYSA-N
XLogP0.21
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 50.21
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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride (CID 119382495) is N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCN.Cl.
What is the InChIKey of N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride?
The InChIKey is UQTZSSBGKMXLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4.ClH/c1-8(11(17)14-6-5-13)15-12(18)9-3-2-4-10(7-9)16(19)20;/h2-4,7-8H,5-6,13H2,1H3,(H,14,17)(H,15,18);1H.
What are the key properties of N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride?
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride has a molecular weight of 316.75 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119382495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).