2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile

C16H12N4O3 — CID 2839027

IUPAC2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O3/c17-8-13-15(9-1-4-11(5-2-9)20(21)22)12-6-3-10(18)7-14(12)23-16(13)19/h1-7,15H,18-19H2
InChIKeyZXVCWIJPEYMWAJ-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.40
Rot. Bonds2

About 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile

2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile (PubChem CID 2839027) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile
PubChem CID2839027
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O3/c17-8-13-15(9-1-4-11(5-2-9)20(21)22)12-6-3-10(18)7-14(12)23-16(13)19/h1-7,15H,18-19H2
InChIKeyZXVCWIJPEYMWAJ-UHFFFAOYSA-N
XLogP2.40
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile (CID 2839027) is 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile?
The InChIKey is ZXVCWIJPEYMWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c17-8-13-15(9-1-4-11(5-2-9)20(21)22)12-6-3-10(18)7-14(12)23-16(13)19/h1-7,15H,18-19H2.
What are the key properties of 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile has a molecular weight of 308.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2839027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).