2-nitrocyclopropane-1-carbonyl chloride

C4H4ClNO3 — CID 72795934

IUPAC2-nitrocyclopropane-1-carbonyl chloride
SMILESO=C(Cl)C1CC1[N+](=O)[O-]
InChIInChI=1S/C4H4ClNO3/c5-4(7)2-1-3(2)6(8)9/h2-3H,1H2
InChIKeyFBPDIDUAHPMWSA-UHFFFAOYSA-N
MW149.53 g/mol
LogP0.42
Rot. Bonds2

About 2-nitrocyclopropane-1-carbonyl chloride

2-nitrocyclopropane-1-carbonyl chloride (PubChem CID 72795934) has the molecular formula C4H4ClNO3 and a molecular weight of 149.53 g/mol. Its IUPAC name is 2-nitrocyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Name2-nitrocyclopropane-1-carbonyl chloride
PubChem CID72795934
Molecular FormulaC4H4ClNO3
Molecular Weight149.53 g/mol
Exact Mass148.99
IUPAC Name2-nitrocyclopropane-1-carbonyl chloride
SMILESO=C(Cl)C1CC1[N+](=O)[O-]
InChIInChI=1S/C4H4ClNO3/c5-4(7)2-1-3(2)6(8)9/h2-3H,1H2
InChIKeyFBPDIDUAHPMWSA-UHFFFAOYSA-N
XLogP0.42
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.53
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitrocyclopropane-1-carbonyl chloride?
The IUPAC name of 2-nitrocyclopropane-1-carbonyl chloride (CID 72795934) is 2-nitrocyclopropane-1-carbonyl chloride.
What is the SMILES notation for 2-nitrocyclopropane-1-carbonyl chloride?
The canonical SMILES for 2-nitrocyclopropane-1-carbonyl chloride is O=C(Cl)C1CC1[N+](=O)[O-].
What is the InChIKey of 2-nitrocyclopropane-1-carbonyl chloride?
The InChIKey is FBPDIDUAHPMWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO3/c5-4(7)2-1-3(2)6(8)9/h2-3H,1H2.
What are the key properties of 2-nitrocyclopropane-1-carbonyl chloride?
2-nitrocyclopropane-1-carbonyl chloride has a molecular weight of 149.53 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrocyclopropane-1-carbonyl chloride is sourced from PubChem (CID 72795934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).