(2-nitrophenyl) carbonochloridate

C7H4ClNO4 — CID 3414364

IUPAC(2-nitrophenyl) carbonochloridate
SMILESO=C(Cl)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H4ClNO4/c8-7(10)13-6-4-2-1-3-5(6)9(11)12/h1-4H
InChIKeyFHLXUWOHGKLDNF-UHFFFAOYSA-N
MW201.57 g/mol
LogP2.33
Rot. Bonds2

About (2-nitrophenyl) carbonochloridate

(2-nitrophenyl) carbonochloridate (PubChem CID 3414364) has the molecular formula C7H4ClNO4 and a molecular weight of 201.57 g/mol. Its IUPAC name is (2-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name(2-nitrophenyl) carbonochloridate
PubChem CID3414364
Molecular FormulaC7H4ClNO4
Molecular Weight201.57 g/mol
Exact Mass200.98
IUPAC Name(2-nitrophenyl) carbonochloridate
SMILESO=C(Cl)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H4ClNO4/c8-7(10)13-6-4-2-1-3-5(6)9(11)12/h1-4H
InChIKeyFHLXUWOHGKLDNF-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.57
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) carbonochloridate?
The IUPAC name of (2-nitrophenyl) carbonochloridate (CID 3414364) is (2-nitrophenyl) carbonochloridate.
What is the SMILES notation for (2-nitrophenyl) carbonochloridate?
The canonical SMILES for (2-nitrophenyl) carbonochloridate is O=C(Cl)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) carbonochloridate?
The InChIKey is FHLXUWOHGKLDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4/c8-7(10)13-6-4-2-1-3-5(6)9(11)12/h1-4H.
What are the key properties of (2-nitrophenyl) carbonochloridate?
(2-nitrophenyl) carbonochloridate has a molecular weight of 201.57 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) carbonochloridate is sourced from PubChem (CID 3414364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).