CID 134882473

C14H18BrN2O3 — CID 134882473

IUPAC—
SMILESCC1(C)CCC(C)(c2ccc(CBr)c([N+](=O)[O-])c2)N1[O]
InChIInChI=1S/C14H18BrN2O3/c1-13(2)6-7-14(3,17(13)20)11-5-4-10(9-15)12(8-11)16(18)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyAQTDYDCJWUXERV-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.92
Rot. Bonds3

About CID 134882473

CID 134882473 (PubChem CID 134882473) has the molecular formula C14H18BrN2O3 and a molecular weight of 342.21 g/mol.

Molecular Properties

Compound NameCID 134882473
PubChem CID134882473
Molecular FormulaC14H18BrN2O3
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name—
SMILESCC1(C)CCC(C)(c2ccc(CBr)c([N+](=O)[O-])c2)N1[O]
InChIInChI=1S/C14H18BrN2O3/c1-13(2)6-7-14(3,17(13)20)11-5-4-10(9-15)12(8-11)16(18)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyAQTDYDCJWUXERV-UHFFFAOYSA-N
XLogP3.92
TPSA66.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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 CID 134882473?
The IUPAC name of CID 134882473 (CID 134882473) is not available.
What is the SMILES notation for CID 134882473?
The canonical SMILES for CID 134882473 is CC1(C)CCC(C)(c2ccc(CBr)c([N+](=O)[O-])c2)N1[O].
What is the InChIKey of CID 134882473?
The InChIKey is AQTDYDCJWUXERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN2O3/c1-13(2)6-7-14(3,17(13)20)11-5-4-10(9-15)12(8-11)16(18)19/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of CID 134882473?
CID 134882473 has a molecular weight of 342.21 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134882473 is sourced from PubChem (CID 134882473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).