(2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate

C11H10BrNO4 — CID 55999297

IUPAC(2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate
SMILESO=C(OCc1ccccc1Br)C1CC1[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO4/c12-9-4-2-1-3-7(9)6-17-11(14)8-5-10(8)13(15)16/h1-4,8,10H,5-6H2
InChIKeyOUXHLPKWWAKVOF-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.16
Rot. Bonds4

About (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate

(2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate (PubChem CID 55999297) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate
PubChem CID55999297
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name(2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate
SMILESO=C(OCc1ccccc1Br)C1CC1[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO4/c12-9-4-2-1-3-7(9)6-17-11(14)8-5-10(8)13(15)16/h1-4,8,10H,5-6H2
InChIKeyOUXHLPKWWAKVOF-UHFFFAOYSA-N
XLogP2.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate
CID 55728583
phenacyl 2-nitrocyclopropane-1-carboxylate
CID 55728545
(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate
CID 82824678
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012
methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate
CID 55728790
(2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 82805789
(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate
CID 78917092
cis-(3-prop-2-ynoxyphenyl)methyl (1R,2S)-2-nitrocyclopropane-1-carboxylate
CID 95760144
(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate
CID 102132563
(3-bromo-2-nitrophenyl)methyl acetate
CID 59548685
(2-bromophenyl)methyl 2-(methylamino)acetate
CID 82824076

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate (CID 55999297) is (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate is O=C(OCc1ccccc1Br)C1CC1[N+](=O)[O-].
What is the InChIKey of (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate?
The InChIKey is OUXHLPKWWAKVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c12-9-4-2-1-3-7(9)6-17-11(14)8-5-10(8)13(15)16/h1-4,8,10H,5-6H2.
What are the key properties of (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate?
(2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate has a molecular weight of 300.11 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 55999297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).