N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide

C17H16ClN5O5 — CID 3832858

IUPACN-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN5O5/c18-13-6-1-2-7-14(13)20-15(24)8-9-16(25)21-22-17(26)19-11-4-3-5-12(10-11)23(27)28/h1-7,10H,8-9H2,(H,20,24)(H,21,25)(H2,19,22,26)
InChIKeyYFVUANKQTOUHJG-UHFFFAOYSA-N
MW405.80 g/mol
LogP2.82
Rot. Bonds6

About N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide

N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide (PubChem CID 3832858) has the molecular formula C17H16ClN5O5 and a molecular weight of 405.80 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide
PubChem CID3832858
Molecular FormulaC17H16ClN5O5
Molecular Weight405.80 g/mol
Exact Mass405.08
IUPAC NameN-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN5O5/c18-13-6-1-2-7-14(13)20-15(24)8-9-16(25)21-22-17(26)19-11-4-3-5-12(10-11)23(27)28/h1-7,10H,8-9H2,(H,20,24)(H,21,25)(H2,19,22,26)
InChIKeyYFVUANKQTOUHJG-UHFFFAOYSA-N
XLogP2.82
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 52.82
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide (CID 3832858) is N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide is O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is YFVUANKQTOUHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O5/c18-13-6-1-2-7-14(13)20-15(24)8-9-16(25)21-22-17(26)19-11-4-3-5-12(10-11)23(27)28/h1-7,10H,8-9H2,(H,20,24)(H,21,25)(H2,19,22,26).
What are the key properties of N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide?
N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 405.80 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 3832858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).