[2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate

C15H11ClN2O5 — CID 87425010

IUPAC[2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O5/c1-10(19)23-14-8-3-2-7-13(14)15(20)17(16)11-5-4-6-12(9-11)18(21)22/h2-9H,1H3
InChIKeyIDAIRXKFBLTRAR-UHFFFAOYSA-N
MW334.72 g/mol
LogP3.32
Rot. Bonds4

About [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate

[2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate (PubChem CID 87425010) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate
PubChem CID87425010
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name[2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O5/c1-10(19)23-14-8-3-2-7-13(14)15(20)17(16)11-5-4-6-12(9-11)18(21)22/h2-9H,1H3
InChIKeyIDAIRXKFBLTRAR-UHFFFAOYSA-N
XLogP3.32
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473
(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
CID 2976868
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
N,N-dichloro-3-nitroaniline
CID 119097534
(N-(3-nitrobenzoyl)anilino) acetate
CID 132609377
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
(2-chloro-3-nitrophenyl) acetate
CID 70379964
(2-iodo-5-nitrophenyl) acetate
CID 11347338
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025

Frequently Asked Questions

What is the IUPAC name of [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate (CID 87425010) is [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N(Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate?
The InChIKey is IDAIRXKFBLTRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c1-10(19)23-14-8-3-2-7-13(14)15(20)17(16)11-5-4-6-12(9-11)18(21)22/h2-9H,1H3.
What are the key properties of [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate?
[2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate has a molecular weight of 334.72 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 87425010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).