CID 88964811

C7H7BN2O2 — CID 88964811

IUPAC—
SMILES[B]c1cc([N+](=O)[O-])cc(C)c1N
InChIInChI=1S/C7H7BN2O2/c1-4-2-5(10(11)12)3-6(8)7(4)9/h2-3H,9H2,1H3
InChIKeySVKJBWPLODFLRH-UHFFFAOYSA-N
MW161.96 g/mol
LogP0.28
Rot. Bonds1

About CID 88964811

CID 88964811 (PubChem CID 88964811) has the molecular formula C7H7BN2O2 and a molecular weight of 161.96 g/mol.

Molecular Properties

Compound NameCID 88964811
PubChem CID88964811
Molecular FormulaC7H7BN2O2
Molecular Weight161.96 g/mol
Exact Mass162.06
IUPAC Name—
SMILES[B]c1cc([N+](=O)[O-])cc(C)c1N
InChIInChI=1S/C7H7BN2O2/c1-4-2-5(10(11)12)3-6(8)7(4)9/h2-3H,9H2,1H3
InChIKeySVKJBWPLODFLRH-UHFFFAOYSA-N
XLogP0.28
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.96
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

1-N,3-dimethyl-5-nitrobenzene-1,2-diamine
CID 175921943
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
2,6-dimethyl-4-nitrophenolate
CID 6993803
2-fluoro-3-methyl-5-nitroaniline
CID 130935349
2-amino-6-methyl-4-nitrobenzenesulfonamide
CID 142791442
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901601
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
2,6-dimethyl-4-nitrobenzenesulfonohydrazide
CID 70663598
2-methyl-5-nitroaniline sulfate
CID 20841862

Frequently Asked Questions

What is the IUPAC name of CID 88964811?
The IUPAC name of CID 88964811 (CID 88964811) is not available.
What is the SMILES notation for CID 88964811?
The canonical SMILES for CID 88964811 is [B]c1cc([N+](=O)[O-])cc(C)c1N.
What is the InChIKey of CID 88964811?
The InChIKey is SVKJBWPLODFLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN2O2/c1-4-2-5(10(11)12)3-6(8)7(4)9/h2-3H,9H2,1H3.
What are the key properties of CID 88964811?
CID 88964811 has a molecular weight of 161.96 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88964811 is sourced from PubChem (CID 88964811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).