3-nitroporphyrin-2-amine

C20H12N6O2 — CID 175149542

IUPAC3-nitroporphyrin-2-amine
SMILESNC1=C([N+](=O)[O-])/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C20H12N6O2/c21-19-17-9-15-5-3-13(23-15)7-11-1-2-12(22-11)8-14-4-6-16(24-14)10-18(25-17)20(19)26(27)28/h1-10H,21H2/b11-7-,12-8-,13-7-,14-8-,15-9-,16-10-,17-9-,18-10-
InChIKeyNRSSDSDWLASYFX-ITJRXXQTSA-N
MW368.36 g/mol
LogP2.47
Rot. Bonds1

About 3-nitroporphyrin-2-amine

3-nitroporphyrin-2-amine (PubChem CID 175149542) has the molecular formula C20H12N6O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-nitroporphyrin-2-amine.

Molecular Properties

Compound Name3-nitroporphyrin-2-amine
PubChem CID175149542
Molecular FormulaC20H12N6O2
Molecular Weight368.36 g/mol
Exact Mass368.10
IUPAC Name3-nitroporphyrin-2-amine
SMILESNC1=C([N+](=O)[O-])/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C20H12N6O2/c21-19-17-9-15-5-3-13(23-15)7-11-1-2-12(22-11)8-14-4-6-16(24-14)10-18(25-17)20(19)26(27)28/h1-10H,21H2/b11-7-,12-8-,13-7-,14-8-,15-9-,16-10-,17-9-,18-10-
InChIKeyNRSSDSDWLASYFX-ITJRXXQTSA-N
XLogP2.47
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

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2-(2,6-dimethyl-4-nitrophenyl)porphyrin
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bismuthane;porphyrin
CID 174978505
porphyrin;prop-2-enal
CID 87785015
22-nitro-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1(20),3(22),4,6,8(24),9,11,13(23),14,16,18-undecaene
CID 102326905
2-prop-2-enylsulfonylporphyrin
CID 174430221
2-porphyrin-2-ylisoindole-1,3-diol
CID 137190649
5-nitro-7H-cyclohepta[b]pyrazin-6-amine
CID 134312134
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
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Frequently Asked Questions

What is the IUPAC name of 3-nitroporphyrin-2-amine?
The IUPAC name of 3-nitroporphyrin-2-amine (CID 175149542) is 3-nitroporphyrin-2-amine.
What is the SMILES notation for 3-nitroporphyrin-2-amine?
The canonical SMILES for 3-nitroporphyrin-2-amine is NC1=C([N+](=O)[O-])/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of 3-nitroporphyrin-2-amine?
The InChIKey is NRSSDSDWLASYFX-ITJRXXQTSA-N. The full InChI is InChI=1S/C20H12N6O2/c21-19-17-9-15-5-3-13(23-15)7-11-1-2-12(22-11)8-14-4-6-16(24-14)10-18(25-17)20(19)26(27)28/h1-10H,21H2/b11-7-,12-8-,13-7-,14-8-,15-9-,16-10-,17-9-,18-10-.
What are the key properties of 3-nitroporphyrin-2-amine?
3-nitroporphyrin-2-amine has a molecular weight of 368.36 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroporphyrin-2-amine is sourced from PubChem (CID 175149542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).