N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide

C11H14N4O2 — CID 173318482

IUPACN-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide
SMILESNN=Cc1ccc(C(=O)NCCC(N)=O)cc1
InChIInChI=1S/C11H14N4O2/c12-10(16)5-6-14-11(17)9-3-1-8(2-4-9)7-15-13/h1-4,7H,5-6,13H2,(H2,12,16)(H,14,17)
InChIKeyLFBMPTJHGVSGNA-UHFFFAOYSA-N
MW234.26 g/mol
LogP-0.42
Rot. Bonds5

About N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide

N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide (PubChem CID 173318482) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide
PubChem CID173318482
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC NameN-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide
SMILESNN=Cc1ccc(C(=O)NCCC(N)=O)cc1
InChIInChI=1S/C11H14N4O2/c12-10(16)5-6-14-11(17)9-3-1-8(2-4-9)7-15-13/h1-4,7H,5-6,13H2,(H2,12,16)(H,14,17)
InChIKeyLFBMPTJHGVSGNA-UHFFFAOYSA-N
XLogP-0.42
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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4-amino-N-(3-amino-3-oxopropyl)-3-hydroxybenzamide
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N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
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N-(3-amino-3-oxopropyl)-6-bromopyridine-3-carboxamide
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N-(3-amino-3-oxopropyl)-6-bromonaphthalene-2-carboxamide
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3-[(4-prop-1-enylbenzoyl)amino]propanoic acid
CID 91596650

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide (CID 173318482) is N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide is NN=Cc1ccc(C(=O)NCCC(N)=O)cc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide?
The InChIKey is LFBMPTJHGVSGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c12-10(16)5-6-14-11(17)9-3-1-8(2-4-9)7-15-13/h1-4,7H,5-6,13H2,(H2,12,16)(H,14,17).
What are the key properties of N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide?
N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide has a molecular weight of 234.26 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide is sourced from PubChem (CID 173318482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).