2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione

C20H18N2O4 — CID 139763333

IUPAC2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N(CO)c2ccccc2)C(=O)C=C1N(CO)c1ccccc1
InChIInChI=1S/C20H18N2O4/c23-13-21(15-7-3-1-4-8-15)17-11-20(26)18(12-19(17)25)22(14-24)16-9-5-2-6-10-16/h1-12,23-24H,13-14H2
InChIKeyVXNGUAGJLHQPPZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.82
Rot. Bonds6

About 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 139763333) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione
PubChem CID139763333
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N(CO)c2ccccc2)C(=O)C=C1N(CO)c1ccccc1
InChIInChI=1S/C20H18N2O4/c23-13-21(15-7-3-1-4-8-15)17-11-20(26)18(12-19(17)25)22(14-24)16-9-5-2-6-10-16/h1-12,23-24H,13-14H2
InChIKeyVXNGUAGJLHQPPZ-UHFFFAOYSA-N
XLogP1.82
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl(phenyl)carbamic acid
CID 69165687
2-(N-(4-hydroxyphenyl)anilino)acetic acid
CID 138066877
1-[N-(hydroxymethyl)anilino]pyrrole-2,5-dione
CID 57298615
N-(iodomethyl)-N-phenylaniline
CID 59863595
4-(N-pentylanilino)-2H-furan-5-one
CID 70399543
butane;1,1-diphenylurea
CID 70397101
2-chloro-N-(hydroxymethyl)-N-phenylacetamide
CID 19762880
4-[N-[2-(N-(4-hydroxyphenyl)anilino)ethyl]anilino]phenol
CID 58759192
2-(N-sulfanylanilino)acetic acid
CID 87905389
2-chloro-N-(2-chloroacetyl)-N-phenylacetamide
CID 82309091
cobalt;bis(diphenylcarbamic acid)
CID 155679078
2-(N-[(E)-[N-(2-hydroxyethyl)anilino]diazenyl]anilino)ethanol
CID 10566143

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione (CID 139763333) is 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione is O=C1C=C(N(CO)c2ccccc2)C(=O)C=C1N(CO)c1ccccc1.
What is the InChIKey of 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VXNGUAGJLHQPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-13-21(15-7-3-1-4-8-15)17-11-20(26)18(12-19(17)25)22(14-24)16-9-5-2-6-10-16/h1-12,23-24H,13-14H2.
What are the key properties of 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 350.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[N-(hydroxymethyl)anilino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139763333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).