7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide

C12H13IN4O2 — CID 57041964

IUPAC7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESNC(N)=NC(=O)C1=Cc2cc(N)cc(I)c2OCC1
InChIInChI=1S/C12H13IN4O2/c13-9-5-8(14)4-7-3-6(1-2-19-10(7)9)11(18)17-12(15)16/h3-5H,1-2,14H2,(H4,15,16,17,18)
InChIKeyHZWBAKOXRVXJJL-UHFFFAOYSA-N
MW372.17 g/mol
LogP0.84
Rot. Bonds1

About 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide

7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 57041964) has the molecular formula C12H13IN4O2 and a molecular weight of 372.17 g/mol. Its IUPAC name is 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID57041964
Molecular FormulaC12H13IN4O2
Molecular Weight372.17 g/mol
Exact Mass372.01
IUPAC Name7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESNC(N)=NC(=O)C1=Cc2cc(N)cc(I)c2OCC1
InChIInChI=1S/C12H13IN4O2/c13-9-5-8(14)4-7-3-6(1-2-19-10(7)9)11(18)17-12(15)16/h3-5H,1-2,14H2,(H4,15,16,17,18)
InChIKeyHZWBAKOXRVXJJL-UHFFFAOYSA-N
XLogP0.84
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 54364917
N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18319640
N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54332937
N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride
CID 70122142
methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
CID 54505187
9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide
CID 18319563
6-oxo-2,3-dihydropyran-4-carboxamide
CID 55282040
8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11545260
methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate
CID 57143223
(7,9-dichloro-2,3-dihydro-1-benzoxepin-4-yl)-phenylmethanone
CID 73333671
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 70073366

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 57041964) is 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide is NC(N)=NC(=O)C1=Cc2cc(N)cc(I)c2OCC1.
What is the InChIKey of 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is HZWBAKOXRVXJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O2/c13-9-5-8(14)4-7-3-6(1-2-19-10(7)9)11(18)17-12(15)16/h3-5H,1-2,14H2,(H4,15,16,17,18).
What are the key properties of 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide?
7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 372.17 g/mol, XLogP of 0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 57041964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).