CID 89060793

C14H13BN2O2 — CID 89060793

IUPAC—
SMILES[B]c1ccc(CNc2cc(C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13BN2O2/c1-10-2-7-14(17(18)19)13(8-10)16-9-11-3-5-12(15)6-4-11/h2-8,16H,9H2,1H3
InChIKeyLBWBNQDSXMKLIR-UHFFFAOYSA-N
MW252.08 g/mol
LogP2.31
Rot. Bonds4

About CID 89060793

CID 89060793 (PubChem CID 89060793) has the molecular formula C14H13BN2O2 and a molecular weight of 252.08 g/mol.

Molecular Properties

Compound NameCID 89060793
PubChem CID89060793
Molecular FormulaC14H13BN2O2
Molecular Weight252.08 g/mol
Exact Mass252.11
IUPAC Name—
SMILES[B]c1ccc(CNc2cc(C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13BN2O2/c1-10-2-7-14(17(18)19)13(8-10)16-9-11-3-5-12(15)6-4-11/h2-8,16H,9H2,1H3
InChIKeyLBWBNQDSXMKLIR-UHFFFAOYSA-N
XLogP2.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598
2-bromo-4-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115715963
N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline
CID 102911772
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520

Frequently Asked Questions

What is the IUPAC name of CID 89060793?
The IUPAC name of CID 89060793 (CID 89060793) is not available.
What is the SMILES notation for CID 89060793?
The canonical SMILES for CID 89060793 is [B]c1ccc(CNc2cc(C)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of CID 89060793?
The InChIKey is LBWBNQDSXMKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O2/c1-10-2-7-14(17(18)19)13(8-10)16-9-11-3-5-12(15)6-4-11/h2-8,16H,9H2,1H3.
What are the key properties of CID 89060793?
CID 89060793 has a molecular weight of 252.08 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89060793 is sourced from PubChem (CID 89060793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).