2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile

C16H11N3O4 — CID 4188970

IUPAC2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc([N+](=O)[O-])ccc2C1c1cccc(O)c1
InChIInChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-11(20)6-9)12-5-4-10(19(21)22)7-14(12)23-16(13)18/h1-7,15,20H,18H2
InChIKeyKSEGFJUAMDAVCA-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.52
Rot. Bonds2

About 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile

2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile (PubChem CID 4188970) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile
PubChem CID4188970
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc([N+](=O)[O-])ccc2C1c1cccc(O)c1
InChIInChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-11(20)6-9)12-5-4-10(19(21)22)7-14(12)23-16(13)18/h1-7,15,20H,18H2
InChIKeyKSEGFJUAMDAVCA-UHFFFAOYSA-N
XLogP2.52
TPSA122.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile (CID 4188970) is 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc([N+](=O)[O-])ccc2C1c1cccc(O)c1.
What is the InChIKey of 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile?
The InChIKey is KSEGFJUAMDAVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-11(20)6-9)12-5-4-10(19(21)22)7-14(12)23-16(13)18/h1-7,15,20H,18H2.
What are the key properties of 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile?
2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile has a molecular weight of 309.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 4188970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).