4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol

C17H13N3O3 — CID 126029088

IUPAC4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol
SMILESO=[N+]([O-])c1cccc(/N=C/c2cccn2-c2ccc(O)cc2)c1
InChIInChI=1S/C17H13N3O3/c21-17-8-6-14(7-9-17)19-10-2-5-16(19)12-18-13-3-1-4-15(11-13)20(22)23/h1-12,21H/b18-12+
InChIKeyGMRGDHURMOKVQB-LDADJPATSA-N
MW307.31 g/mol
LogP3.84
Rot. Bonds4

About 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol

4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol (PubChem CID 126029088) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol.

Molecular Properties

Compound Name4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol
PubChem CID126029088
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol
SMILESO=[N+]([O-])c1cccc(/N=C/c2cccn2-c2ccc(O)cc2)c1
InChIInChI=1S/C17H13N3O3/c21-17-8-6-14(7-9-17)19-10-2-5-16(19)12-18-13-3-1-4-15(11-13)20(22)23/h1-12,21H/b18-12+
InChIKeyGMRGDHURMOKVQB-LDADJPATSA-N
XLogP3.84
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine
CID 4676045
1-[4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]phenyl]ethanone
CID 126028963
4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol
CID 126017200
4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7340677
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5398415
methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate
CID 126028649
1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
CID 21374665
3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126112313
N-(2-methyl-4-nitrophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
CID 3261031
2,4-dibromo-6-[(3-nitrophenyl)iminomethyl]phenol
CID 1286595
4-[2-[(6-methoxy-3-pyridinyl)iminomethyl]pyrrol-1-yl]phenol
CID 126028404
N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
CID 1204434

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol?
The IUPAC name of 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol (CID 126029088) is 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol.
What is the SMILES notation for 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol?
The canonical SMILES for 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol is O=[N+]([O-])c1cccc(/N=C/c2cccn2-c2ccc(O)cc2)c1.
What is the InChIKey of 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol?
The InChIKey is GMRGDHURMOKVQB-LDADJPATSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-17-8-6-14(7-9-17)19-10-2-5-16(19)12-18-13-3-1-4-15(11-13)20(22)23/h1-12,21H/b18-12+.
What are the key properties of 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol?
4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol has a molecular weight of 307.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol is sourced from PubChem (CID 126029088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).