3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile

C20H13N3O3 — CID 3560659

IUPAC3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13N3O3/c21-11-16-18(13-5-8-14(9-6-13)23(24)25)19-15-4-2-1-3-12(15)7-10-17(19)26-20(16)22/h1-10,18H,22H2
InChIKeyWPTSSFYTMONOHD-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.97
Rot. Bonds2

About 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile

3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 3560659) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID3560659
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13N3O3/c21-11-16-18(13-5-8-14(9-6-13)23(24)25)19-15-4-2-1-3-12(15)7-10-17(19)26-20(16)22/h1-10,18H,22H2
InChIKeyWPTSSFYTMONOHD-UHFFFAOYSA-N
XLogP3.97
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.97
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

2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 3114320
4H-Naphtho[1,2-b]pyran-3-carbonitrile, 2-amino-4-(4-nitrophenyl)-
CID 2840684
2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155566880
2-amino-4-(4-methoxy-3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168272438
2-amino-4-(3-hydroxyphenyl)-7-nitro-4H-chromene-3-carbonitrile
CID 4188970
3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 3115885
Benzonitrile, 2-(1-naphthalenyloxy)-5-nitro-
CID 514857
2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 4162679
12-(4-Nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
CID 71540928
2,7-diamino-4-(4-nitrophenyl)-4H-chromene-3-carbonitrile
CID 2839027
2-Methoxy-6-(4-nitro-phenyl)-naphthalene
CID 624303
14-(4-Nitrophenyl)-14H-dibenzo[a,j]xanthene
CID 11784432

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 3560659) is 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is WPTSSFYTMONOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c21-11-16-18(13-5-8-14(9-6-13)23(24)25)19-15-4-2-1-3-12(15)7-10-17(19)26-20(16)22/h1-10,18H,22H2.
What are the key properties of 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 343.34 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 3560659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).