(4-nitroanilino) carbonochloridate

C7H5ClN2O4 — CID 123545253

IUPAC(4-nitroanilino) carbonochloridate
SMILESO=C(Cl)ONc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5ClN2O4/c8-7(11)14-9-5-1-3-6(4-2-5)10(12)13/h1-4,9H
InChIKeyFMEUESZFUMWEFI-UHFFFAOYSA-N
MW216.58 g/mol
LogP2.30
Rot. Bonds3

About (4-nitroanilino) carbonochloridate

(4-nitroanilino) carbonochloridate (PubChem CID 123545253) has the molecular formula C7H5ClN2O4 and a molecular weight of 216.58 g/mol. Its IUPAC name is (4-nitroanilino) carbonochloridate.

Molecular Properties

Compound Name(4-nitroanilino) carbonochloridate
PubChem CID123545253
Molecular FormulaC7H5ClN2O4
Molecular Weight216.58 g/mol
Exact Mass215.99
IUPAC Name(4-nitroanilino) carbonochloridate
SMILESO=C(Cl)ONc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5ClN2O4/c8-7(11)14-9-5-1-3-6(4-2-5)10(12)13/h1-4,9H
InChIKeyFMEUESZFUMWEFI-UHFFFAOYSA-N
XLogP2.30
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.58
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

2-[2-(4-nitrophenyl)hydrazinyl]-2-oxoacetic acid
CID 117061946
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
2-chloro-N-[(4-nitroanilino)carbamoyl]acetamide
CID 71375183
N-bromo-4-nitroaniline
CID 54285277
1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea
CID 22948562
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
1-(4-nitrophenyl)-2-propan-2-ylhydrazine
CID 101164865
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748

Frequently Asked Questions

What is the IUPAC name of (4-nitroanilino) carbonochloridate?
The IUPAC name of (4-nitroanilino) carbonochloridate (CID 123545253) is (4-nitroanilino) carbonochloridate.
What is the SMILES notation for (4-nitroanilino) carbonochloridate?
The canonical SMILES for (4-nitroanilino) carbonochloridate is O=C(Cl)ONc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitroanilino) carbonochloridate?
The InChIKey is FMEUESZFUMWEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O4/c8-7(11)14-9-5-1-3-6(4-2-5)10(12)13/h1-4,9H.
What are the key properties of (4-nitroanilino) carbonochloridate?
(4-nitroanilino) carbonochloridate has a molecular weight of 216.58 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitroanilino) carbonochloridate is sourced from PubChem (CID 123545253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).