2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid

C20H15N3O6 — CID 141031923

IUPAC2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(OCc2ccccc2)cc([N+](=O)[O-])c1NN1C2=CC1=C(O)C=C2
InChIInChI=1S/C20H15N3O6/c24-18-7-6-13-8-16(18)22(13)21-19-15(20(25)26)9-14(10-17(19)23(27)28)29-11-12-4-2-1-3-5-12/h1-10,21,24H,11H2,(H,25,26)
InChIKeyPYQBCRMDPFBZTA-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.74
Rot. Bonds7

About 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid

2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid (PubChem CID 141031923) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid
PubChem CID141031923
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(OCc2ccccc2)cc([N+](=O)[O-])c1NN1C2=CC1=C(O)C=C2
InChIInChI=1S/C20H15N3O6/c24-18-7-6-13-8-16(18)22(13)21-19-15(20(25)26)9-14(10-17(19)23(27)28)29-11-12-4-2-1-3-5-12/h1-10,21,24H,11H2,(H,25,26)
InChIKeyPYQBCRMDPFBZTA-UHFFFAOYSA-N
XLogP3.74
TPSA125.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-nitro-4-phenylmethoxybenzoic acid
CID 23545885
2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid
CID 91679041
3-nitro-2-(4-phenylmethoxyanilino)benzoic acid
CID 54570148
4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid
CID 174500472
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
[3-hydroxy-2-[(2-nitrophenyl)diazenyl]-5-phenylmethoxyphenyl]-phenylmethanone
CID 136620731
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
CID 91863265
2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
CID 70688257
2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 139779417
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid?
The IUPAC name of 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid (CID 141031923) is 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid?
The canonical SMILES for 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid is O=C(O)c1cc(OCc2ccccc2)cc([N+](=O)[O-])c1NN1C2=CC1=C(O)C=C2.
What is the InChIKey of 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid?
The InChIKey is PYQBCRMDPFBZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c24-18-7-6-13-8-16(18)22(13)21-19-15(20(25)26)9-14(10-17(19)23(27)28)29-11-12-4-2-1-3-5-12/h1-10,21,24H,11H2,(H,25,26).
What are the key properties of 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid?
2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid has a molecular weight of 393.36 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid is sourced from PubChem (CID 141031923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).