7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine

C19H18ClN3O3 — CID 23731889

IUPAC7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine
SMILESO=[N+]([O-])c1cc(Cl)cc2c1OC1(NCc3cccnc3)CCCCC1=C2
InChIInChI=1S/C19H18ClN3O3/c20-16-9-14-8-15-5-1-2-6-19(15,22-12-13-4-3-7-21-11-13)26-18(14)17(10-16)23(24)25/h3-4,7-11,22H,1-2,5-6,12H2
InChIKeyIVJSMIPYIKVDPG-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.48
Rot. Bonds4

About 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine

7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine (PubChem CID 23731889) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine.

Molecular Properties

Compound Name7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine
PubChem CID23731889
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine
SMILESO=[N+]([O-])c1cc(Cl)cc2c1OC1(NCc3cccnc3)CCCCC1=C2
InChIInChI=1S/C19H18ClN3O3/c20-16-9-14-8-15-5-1-2-6-19(15,22-12-13-4-3-7-21-11-13)26-18(14)17(10-16)23(24)25/h3-4,7-11,22H,1-2,5-6,12H2
InChIKeyIVJSMIPYIKVDPG-UHFFFAOYSA-N
XLogP4.48
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-chloro-3-nitro-2-(pyridin-3-ylmethoxy)pyridine
CID 135218673
1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
CID 53422261
6-chloro-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 24904008
3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 119108315
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297726
1-(2-chloro-5-nitrophenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 7942423
N-[(3,5-dichlorophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54803200
N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66222624
3-[(5-chloro-2-nitrophenoxy)methyl]pyridine
CID 78976903
3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 47277007
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
1-(pyridin-3-ylmethylamino)cyclohexane-1-carbonitrile
CID 28702750

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine?
The IUPAC name of 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine (CID 23731889) is 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine.
What is the SMILES notation for 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine?
The canonical SMILES for 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine is O=[N+]([O-])c1cc(Cl)cc2c1OC1(NCc3cccnc3)CCCCC1=C2.
What is the InChIKey of 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine?
The InChIKey is IVJSMIPYIKVDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c20-16-9-14-8-15-5-1-2-6-19(15,22-12-13-4-3-7-21-11-13)26-18(14)17(10-16)23(24)25/h3-4,7-11,22H,1-2,5-6,12H2.
What are the key properties of 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine?
7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine has a molecular weight of 371.82 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-nitro-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroxanthen-4a-amine is sourced from PubChem (CID 23731889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).