(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile

C15H11N3O3 — CID 102599470

IUPAC(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3/c16-7-11-12(8-18(19)20)14-10-4-2-1-3-9(10)5-6-13(14)21-15(11)17/h1-6,12H,8,17H2/t12-/m0/s1
InChIKeyLAZWRRAICYFEAU-LBPRGKRZSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds2

About (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile

(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 102599470) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID102599470
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3/c16-7-11-12(8-18(19)20)14-10-4-2-1-3-9(10)5-6-13(14)21-15(11)17/h1-6,12H,8,17H2/t12-/m0/s1
InChIKeyLAZWRRAICYFEAU-LBPRGKRZSA-N
XLogP2.29
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.29
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

(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
CID 689158
(1R)-3-amino-1-propan-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 124672186
(4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 72545961
(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 56839602
2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 71466901
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 2839492
(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 968497
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413

Frequently Asked Questions

What is the IUPAC name of (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile (CID 102599470) is (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1C[N+](=O)[O-].
What is the InChIKey of (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is LAZWRRAICYFEAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-7-11-12(8-18(19)20)14-10-4-2-1-3-9(10)5-6-13(14)21-15(11)17/h1-6,12H,8,17H2/t12-/m0/s1.
What are the key properties of (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile?
(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 281.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 102599470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).