acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide

C12H15N3O6 — CID 139082247

IUPACacetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide
SMILESCC(=O)O.NC(=O)NC(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O4.C2H4O2/c11-10(15)12-9(14)6-3-7-1-4-8(5-2-7)13(16)17;1-2(3)4/h1-2,4-5H,3,6H2,(H3,11,12,14,15);1H3,(H,3,4)
InChIKeyXFCJFZCVLVUCQP-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.81
Rot. Bonds4

About acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide

acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide (PubChem CID 139082247) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Nameacetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide
PubChem CID139082247
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Nameacetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide
SMILESCC(=O)O.NC(=O)NC(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O4.C2H4O2/c11-10(15)12-9(14)6-3-7-1-4-8(5-2-7)13(16)17;1-2(3)4/h1-2,4-5H,3,6H2,(H3,11,12,14,15);1H3,(H,3,4)
InChIKeyXFCJFZCVLVUCQP-UHFFFAOYSA-N
XLogP0.81
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.81
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-(4-nitrophenyl)propanoate
CID 6923582
N-carbamoyl-3-(4-phenylphenyl)propanamide
CID 173148177
[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
CID 57357003
sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride
CID 175060569
(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
CID 102283600
3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 67673795
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide?
The IUPAC name of acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide (CID 139082247) is acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide?
The canonical SMILES for acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide is CC(=O)O.NC(=O)NC(=O)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide?
The InChIKey is XFCJFZCVLVUCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4.C2H4O2/c11-10(15)12-9(14)6-3-7-1-4-8(5-2-7)13(16)17;1-2(3)4/h1-2,4-5H,3,6H2,(H3,11,12,14,15);1H3,(H,3,4).
What are the key properties of acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide?
acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide has a molecular weight of 297.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 139082247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).