carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid

C10H13NO4 — CID 70798460

IUPACcarboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid
SMILESCC1=CCC(CN(C(=O)O)C(=O)O)C=C1
InChIInChI=1S/C10H13NO4/c1-7-2-4-8(5-3-7)6-11(9(12)13)10(14)15/h2-4,8H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyYHYQCZNKFBHZFI-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.17
Rot. Bonds2

About carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid

carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid (PubChem CID 70798460) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid
PubChem CID70798460
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namecarboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid
SMILESCC1=CCC(CN(C(=O)O)C(=O)O)C=C1
InChIInChI=1S/C10H13NO4/c1-7-2-4-8(5-3-7)6-11(9(12)13)10(14)15/h2-4,8H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyYHYQCZNKFBHZFI-UHFFFAOYSA-N
XLogP2.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]ethanamine
CID 155181808
4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 18387156
5-butyl-2-methylcyclohexa-1,3-diene
CID 12596747
N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-oxopropan-2-yl]formamide
CID 145135062
5-ethyl-N,N,2-trimethylcyclohexa-1,3-diene-1-carboxamide
CID 171523614
N,N,4-trimethylcyclohexa-2,4-dien-1-amine
CID 89017646
(2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid
CID 71199450
5-iodo-2-methylcyclohexa-1,3-diene
CID 70252237
ethane;1-(4-methyl-7-propylcyclohepta-2,4-dien-1-yl)propan-1-one
CID 166474742
[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate
CID 56600227
2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium
CID 91135166
(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
CID 89420040

Frequently Asked Questions

What is the IUPAC name of carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid?
The IUPAC name of carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid (CID 70798460) is carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid.
What is the SMILES notation for carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid?
The canonical SMILES for carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid is CC1=CCC(CN(C(=O)O)C(=O)O)C=C1.
What is the InChIKey of carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid?
The InChIKey is YHYQCZNKFBHZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7-2-4-8(5-3-7)6-11(9(12)13)10(14)15/h2-4,8H,5-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid?
carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid has a molecular weight of 211.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]carbamic acid is sourced from PubChem (CID 70798460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).