1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione

C10H9ClN2O4 — CID 141156030

IUPAC1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1NCl)C[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O4/c11-12-9-4-2-1-3-8(9)10(15)5-7(14)6-13(16)17/h1-4,12H,5-6H2
InChIKeyRBNCECDUTJFANE-UHFFFAOYSA-N
MW256.64 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione

1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione (PubChem CID 141156030) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.64 g/mol. Its IUPAC name is 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione.

Molecular Properties

Compound Name1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione
PubChem CID141156030
Molecular FormulaC10H9ClN2O4
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC Name1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1NCl)C[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O4/c11-12-9-4-2-1-3-8(9)10(15)5-7(14)6-13(16)17/h1-4,12H,5-6H2
InChIKeyRBNCECDUTJFANE-UHFFFAOYSA-N
XLogP1.67
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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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2-(chloroamino)benzamide
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2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
CID 18541433
1-[2-(chloroamino)phenyl]-2,2,2-trifluoroethanone
CID 141298206
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
2-nitro-N-quinolin-8-ylacetamide
CID 108814489
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione?
The IUPAC name of 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione (CID 141156030) is 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione.
What is the SMILES notation for 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione?
The canonical SMILES for 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione is O=C(CC(=O)c1ccccc1NCl)C[N+](=O)[O-].
What is the InChIKey of 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione?
The InChIKey is RBNCECDUTJFANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c11-12-9-4-2-1-3-8(9)10(15)5-7(14)6-13(16)17/h1-4,12H,5-6H2.
What are the key properties of 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione?
1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione has a molecular weight of 256.64 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione is sourced from PubChem (CID 141156030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).