N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide

C13H16N4O4 — CID 146032610

IUPACN-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)CCc2cc(C(=O)N=C(N)N)cc([N+](=O)[O-])c2O1
InChIInChI=1S/C13H16N4O4/c1-13(2)4-3-7-5-8(11(18)16-12(14)15)6-9(17(19)20)10(7)21-13/h5-6H,3-4H2,1-2H3,(H4,14,15,16,18)
InChIKeySBWZKUBQWGIREB-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.11
Rot. Bonds2

About N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide

N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide (PubChem CID 146032610) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide
PubChem CID146032610
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC NameN-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)CCc2cc(C(=O)N=C(N)N)cc([N+](=O)[O-])c2O1
InChIInChI=1S/C13H16N4O4/c1-13(2)4-3-7-5-8(11(18)16-12(14)15)6-9(17(19)20)10(7)21-13/h5-6H,3-4H2,1-2H3,(H4,14,15,16,18)
InChIKeySBWZKUBQWGIREB-UHFFFAOYSA-N
XLogP1.11
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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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CID 69670937
2-Fluoro-5-nitro-3-propyl-4-[2-(trifluoromethyl)phenoxy]benzamide
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2-Amino-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 153947702
3-Nitro-4-(4-propanoylphenoxy)benzamide
CID 2087627
4-(2-Methyl-5-propan-2-ylphenoxy)-3-nitrobenzamide
CID 2089317
4-(3-Methylphenoxy)-3-nitrobenzamide
CID 2568392
4-(4-Acetylphenoxy)-3-nitrobenzamide
CID 4851739
4-[4-Acetyl-2-(methoxymethyl)phenoxy]-3-nitrobenzamide
CID 4855049
3-Nitro-4-phenoxybenzamide
CID 9213373
1-(4,4-Dimethyl-8-nitro-2,3-dihydrochromen-6-yl)ethanone
CID 21132757
Ethyl 8-Nitro-2,2,4,4-tetramethyl-6-chromanoate
CID 23001766
4-Ethoxy-3-nitrobenzamide
CID 28665450

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide (CID 146032610) is N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide is CC1(C)CCc2cc(C(=O)N=C(N)N)cc([N+](=O)[O-])c2O1.
What is the InChIKey of N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide?
The InChIKey is SBWZKUBQWGIREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-13(2)4-3-7-5-8(11(18)16-12(14)15)6-9(17(19)20)10(7)21-13/h5-6H,3-4H2,1-2H3,(H4,14,15,16,18).
What are the key properties of N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide?
N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide has a molecular weight of 292.30 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 146032610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).